Dataset Available

Dataset supporting the publication “Origin and Detection of Microstructural Clustering in Fluids with Spatial-Range Competitive Interactions”

Authors: Ryan Jadrich, Jonathan A. Bollinger

Published On: Feb 19 2016 15:29 UTC

DOI: https://doi.org/10.7266/N70Z718Q

UDI: R1.x141.064:0074

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Project Information

Funded By:
Gulf of Mexico Research Initiative

Funding Cycle:
RFP-I

Research Group:
Consortium for the Molecular Engineering of Dispersant Systems (C-MEDS)

Point of Contact

Thomas M. Truskett
The University of Texas at Austin / Department of Chemical Engineering
truskett@che.utexas.edu

Theme keywords

Cluster phases, SALR fluids, structure factor, simulations, integral equation theory

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Abstract:

This dataset provides structural and dynamics characterizations of short-range attractive, long-range repulsive (SALR) fluids that exhibit equilibrium reversible cluster phases. Dataset includes structure factors, potentials, thermal correlation lengths, cluster size distributions, and phase diagrams, all calculated via either computer simulations, liquid-state integral equation theory, or both. This dataset supports the publication “Origin and Detection of Microstructural Clustering in Fluids with Spatial-Range Competitive Interactions” DOI: 10.1103/PhysRevE.91.042312

Suggested Citation:

Ryan Jadrich, Jonathan A. Bollinger. 2016. Dataset supporting the publication “Origin and Detection of Microstructural Clustering in Fluids with Spatial-Range Competitive Interactions”. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N70Z718Q

Publications:

Jadrich, R. B., Bollinger, J. A., Johnston, K. P., & Truskett, T. M. (2015). Origin and detection of microstructural clustering in fluids with spatial-range competitive interactions. Phys. Rev. E, 91(4). doi:10.1103/physreve.91.042312

Purpose:

Our objective in this work was to develop a criterion for pinpointing the onset of clustering given knowledge of only pair structural correlations (namely, the static structure factor). This publication validates the criterion, based on the thermal correlation length, and further shows that it helps to link microclustering behavior in SALR fluids with macroscopic phase separation in purely attractive fluids. We also characterize the dynamical differences between single-component SALR systems that microcrystallize versus size-polydisperse mixtures that form amorphous clusters.

Data Parameters and Units:

All properties are appropriately non-dimensionalized. Interparticle potentials (and transforms thereof), static structure factors, phase diagrams showing fluid boundaries (relative to clustering or macrophase separation. Fig2a-Sim-Correlation-Lengths-Mono.xlsx: SL simulations of monodisperse systems, E_att: thermal correlation length, eta: packing fraction, z: repulsive lengthscale, A: repulsive strength. Fig2a-Theory-Corelation-Lengths.xlsx: Theory correlation lengths. Fig2b-PhaseDiagram-EvsPF.xlsx, Fig3ab-PhaseDiagram-EvsPF, and Fig3c-PhaseDiagram-EvsPF: Phase behavior. Fig2c: CSD: Cluster Size Distribution, pf: packing fraction, e: attractive strength, A: repulsive strength, z: repulsive lengthscale, xa: mole fraction of small component (equal to that of large component) for ternary systems, db: delta in diameter for ternary systems, dl: delta in attractive energy for ternary systems. Fig2d: Sk: structure factor, pf: packing fraction, e: attractive strength, A: repulsive strength, z: repulsive lengthscale, xa: mole fraction of small component (equal to that of large component) for ternary systems, db: delta in diameter for ternary systems, dl: delta in attractive energy for ternary systems.